Molecule card · MolClass #45091
4245103
4245103: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4245103Mitochondrial Fusion · compound_name
- MolClass ID
- 45091
- InChIKey
- KNFSUSDYHKUATK-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccccc1C(=O)N(CN2CCCC2(=O))c3ccc(C)c(c3)Cl
- Standard InChI
- InChI=1S/C21H23ClN2O3/c1-3-27-19-8-5-4-7-17(19)21(26)24(14-23-12-6-9-20(23)25)16-11-10-15(2)18(22)13-16/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N(c2ccccc2)CN3[CH]CCC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.873 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.078
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4245103